3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.7047 0.7042 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 1.3717 1.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 2.1408 -1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7311 -3.3775 0.9983 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0575 2.5360 -0.8274 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.9250 -3.3258 0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2122 0.7402 -0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 -2.7692 0.7958 N 0 3 0 0 0 0 0 0 0 0 0 0
-5.1179 1.3344 -0.4711 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8246 -0.3751 -1.1964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9320 -1.2715 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0081 -0.6575 -0.2844 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5492 1.0814 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4174 -0.8458 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0181 1.2840 0.4214 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8843 0.5546 1.5121 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6264 -2.7246 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8864 -0.7689 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8642 2.7794 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 0.7992 2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2154 1.2350 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 0.5540 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 1.2647 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5384 -0.7686 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -1.4084 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 0.6249 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9528 -0.7117 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 -0.9152 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 0.0418 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 1.6705 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 1.3833 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5805 -1.5554 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 -1.2828 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2665 0.4217 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 -3.0738 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 -2.9466 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5447 -3.3173 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 -0.9574 -3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0669 0.3084 -2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8538 -1.2740 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 3.3709 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 2.9436 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 3.2447 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2929 1.6118 3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5129 0.1120 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1228 0.3124 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6243 2.3063 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 -1.3080 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9106 -1.2105 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 21 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
7 9 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
27 49 1 0 0 0 0
M CHG 4 4 -1 5 -1 8 1 9 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4R,6R)-4-methoxy-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl] 3,5-dinitrobenzoate
4.2 InChl
InChI=1S/C18H22N2O7/c1-17(2)13-8-15(26-4)18(3,9-14(13)17)27-16(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15-,18-/m1/s1
4.3 InChlKey
LKISZDGHIQPGMP-ATNYBXOESA-N
4.4 Canonical SMILES
C[C@]1(C[C@@H]2[C@H](C2(C)C)C[C@H]1OC)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
